1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C14H21N3O2 — CID 77109519

IUPAC1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCC1(O)CN(C(=O)C=Cc2c(C)nn(C)c2C)C1
InChIInChI=1S/C14H21N3O2/c1-5-14(19)8-17(9-14)13(18)7-6-12-10(2)15-16(4)11(12)3/h6-7,19H,5,8-9H2,1-4H3
InChIKeyICUDFTNCYFXPOT-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.03
Rot. Bonds3

About 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 77109519) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID77109519
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCC1(O)CN(C(=O)C=Cc2c(C)nn(C)c2C)C1
InChIInChI=1S/C14H21N3O2/c1-5-14(19)8-17(9-14)13(18)7-6-12-10(2)15-16(4)11(12)3/h6-7,19H,5,8-9H2,1-4H3
InChIKeyICUDFTNCYFXPOT-UHFFFAOYSA-N
XLogP1.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 77104749
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76951678
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43630682
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 104630543
3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one
CID 76995626
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 77109519) is 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is CCC1(O)CN(C(=O)C=Cc2c(C)nn(C)c2C)C1.
What is the InChIKey of 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ICUDFTNCYFXPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-5-14(19)8-17(9-14)13(18)7-6-12-10(2)15-16(4)11(12)3/h6-7,19H,5,8-9H2,1-4H3.
What are the key properties of 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 77109519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).